How does it handle large molecular datasets?

The skill utilizes parallel processing via the `n_jobs` parameter, enabling efficient filtering of large datasets across multiple CPU cores.

What is the Medchem Query Language?

It is a specialized syntax that allows you to combine multiple chemical rules and property thresholds (like complexity or MW) into single, human-readable logic strings.

What is the primary purpose of the Medchem skill?

The Medchem skill is designed for molecular prioritization in drug discovery, allowing users to apply hundreds of medicinal chemistry rules and filters to compound libraries.

Can I filter out toxic or reactive compounds?

Yes, the skill includes specialized structural alerts like PAINS (Pan-Assay Interference Compounds), NIBR filters, and Lilly Demerits to identify potentially problematic molecules.

Which drug-likeness rules does it support?

It supports many standard rules including Lipinski's Rule of Five, Veber, Oprea, CNS-likeness, Lead-like (soft and strict), Rule of Three, and Reos rules.

Medchem Scientific Discovery

Name: Medchem Scientific Discovery
Author: jimmc414

byjimmc414

•

324

•

数据科学与机器学习

Applies medicinal chemistry filters and drug-likeness rules to prioritize compound libraries for autonomous discovery.

Medchem provides a comprehensive suite of tools for molecular filtering and prioritization within Claude Code. It enables researchers to programmatically apply established drug-likeness rules such as Lipinski's Rule of Five, detect problematic structural patterns like PAINS alerts, and calculate molecular complexity metrics. Designed for high-throughput workflows, this skill facilitates autonomous chemical discovery by triaging large compound libraries, assessing lead optimization candidates, and ensuring chemical quality through rigorous medicinal chemistry standards.

主要功能

01Molecular complexity and synthetic accessibility scoring

02Functional group and hinge-binder detection

03324 GitHub stars

04Established drug-likeness rules (Lipinski, Veber, CNS, Lead-like)

05Medchem Query Language for complex multi-criteria filtering

06Structural alert detection (PAINS, NIBR, Lilly Demerits)

使用场景

01High-throughput screening and triage of large compound libraries

02Filtering molecules for specific pharmaceutical properties like CNS permeability

03Lead optimization and refinement of medicinal chemistry leads

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add jimmc414/kosmos medchem

For use in Claude.ai and ChatGPT

Download Skill